Materials Data on Eu2BIN2 by Materials Project

Abstract

Eu2BN2I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 3-coordinate geometry to three N3- and three equivalent I1- atoms. There are a spread of Eu–N bond distances ranging from 2.48–2.51 Å. There are a spread of Eu–I bond distances ranging from 3.52–3.57 Å. In the second Eu2+ site, Eu2+ is bonded to three equivalent N3- and three I1- atoms to form distorted edge-sharing EuI3N3 octahedra. There are a spread of Eu–N bond distances ranging from 2.45–2.48 Å. There are two shorter (3.46 Å) and one longer (3.48 Å) Eu–I bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 3-coordinate geometry to three N3- and three equivalent I1- atoms. There are two shorter (2.48 Å) and one longer (2.52 Å) Eu–N bond lengths. There are a spread of Eu–I bond distances ranging from 3.45–3.58 Å. In the fourth Eu2+ site, Eu2+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and three I1- atoms. There are a spread of Eu–N bond distances ranging from 2.46–2.49 Å. There are a spread of Eu–I bond distances ranging from 3.47–3.58 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Eu2+ and one B3+ atom to form NEu3B tetrahedra that share corners with seven IEu6 octahedra, corners with seven NEu3B tetrahedra, and an edgeedge with one IEu6 octahedra. The corner-sharing octahedra tilt angles range from 4–85°. In the second N3- site, N3- is bonded to three Eu2+ and one B3+ atom to form distorted NEu3B tetrahedra that share corners with three IEu6 octahedra, corners with seven NEu3B tetrahedra, and edges with three IEu6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. In the third N3- site, N3- is bonded to three Eu2+ and one B3+ atom to form distorted NEu3B tetrahedra that share corners with three IEu6 octahedra, corners with seven NEu3B tetrahedra, and edges with three equivalent IEu6 octahedra. The corner-sharing octahedra tilt angles range from 9–28°. In the fourth N3- site, N3- is bonded to three equivalent Eu2+ and one B3+ atom to form distorted NEu3B tetrahedra that share corners with seven IEu6 octahedra, corners with three NEu3B tetrahedra, an edgeedge with one IEu6 octahedra, and edges with two equivalent NEu3B tetrahedra. The corner-sharing octahedra tilt angles range from 7–89°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Eu2+ atoms to form distorted IEu6 octahedra that share corners with ten NEu3B tetrahedra, edges with six IEu6 octahedra, and edges with four NEu3B tetrahedra. In the second I1- site, I1- is bonded to six Eu2+ atoms to form distorted IEu6 octahedra that share corners with ten NEu3B tetrahedra, edges with six IEu6 octahedra, and edges with four NEu3B tetrahedra.